USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 CYS SG : rot 99:sc= -11.6! USER MOD Set 1.2: A 16 GLN : amide:sc= -8.83! C(o=-20!,f=-32!) USER MOD Single : A 2 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.02) USER MOD Single : A 6 ASN : amide:sc= -0.0578 X(o=-0.058,f=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl -120:sc= -9.41! (180deg=-14.3!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 117:sc= 1.04 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.216 K(o=-0.22,f=-1.9!) USER MOD Single : A 37 ASN : amide:sc= -0.826 K(o=-0.83,f=0) USER MOD Single : A 38 GLN : amide:sc= -0.428 K(o=-0.43,f=-2.8!) USER MOD Single : A 39 GLN : amide:sc= -0.242 K(o=-0.24,f=-3.3!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HE2:sc= -13.8! C(o=-14!,f=-12!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.526 K(o=-0.53,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 -11.495 4.233 -0.965 1.00 0.00 N ATOM 21 CA GLN A 2 -10.659 5.253 -1.639 1.00 0.00 C ATOM 22 C GLN A 2 -9.343 5.385 -0.925 1.00 0.00 C ATOM 23 O GLN A 2 -9.226 5.127 0.251 1.00 0.00 O ATOM 24 CB GLN A 2 -11.421 6.550 -1.558 1.00 0.00 C ATOM 25 CG GLN A 2 -10.543 7.674 -2.108 1.00 0.00 C ATOM 26 CD GLN A 2 -11.356 8.531 -3.077 1.00 0.00 C ATOM 27 OE1 GLN A 2 -10.868 8.919 -4.120 1.00 0.00 O ATOM 28 NE2 GLN A 2 -12.585 8.844 -2.775 1.00 0.00 N ATOM 0 HA GLN A 2 -10.454 4.979 -2.674 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.346 6.480 -2.130 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.700 6.760 -0.525 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.167 8.289 -1.290 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.675 7.255 -2.617 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.994 8.518 -1.899 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -13.138 9.415 -3.414 1.00 0.00 H new ATOM 37 N ILE A 3 -8.322 5.699 -1.638 1.00 0.00 N ATOM 38 CA ILE A 3 -7.016 5.745 -0.992 1.00 0.00 C ATOM 39 C ILE A 3 -6.108 6.770 -1.636 1.00 0.00 C ATOM 40 O ILE A 3 -6.409 7.342 -2.663 1.00 0.00 O ATOM 41 CB ILE A 3 -6.469 4.336 -1.236 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.699 4.299 -2.572 1.00 0.00 C ATOM 43 CG2 ILE A 3 -7.635 3.330 -1.291 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.908 2.958 -3.278 1.00 0.00 C ATOM 0 H ILE A 3 -8.337 5.924 -2.633 1.00 0.00 H new ATOM 0 HA ILE A 3 -7.079 6.026 0.059 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.795 4.069 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.037 5.111 -3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.636 4.458 -2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.243 2.328 -1.465 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -8.177 3.349 -0.345 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.311 3.601 -2.102 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.357 2.952 -4.218 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.547 2.151 -2.640 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.970 2.814 -3.479 1.00 0.00 H new ATOM 56 N LEU A 4 -4.956 6.923 -1.083 1.00 0.00 N ATOM 57 CA LEU A 4 -3.974 7.812 -1.705 1.00 0.00 C ATOM 58 C LEU A 4 -2.732 6.988 -1.963 1.00 0.00 C ATOM 59 O LEU A 4 -2.015 6.631 -1.055 1.00 0.00 O ATOM 60 CB LEU A 4 -3.679 8.914 -0.699 1.00 0.00 C ATOM 61 CG LEU A 4 -2.652 9.869 -1.314 1.00 0.00 C ATOM 62 CD1 LEU A 4 -1.274 9.220 -1.248 1.00 0.00 C ATOM 63 CD2 LEU A 4 -3.030 10.134 -2.772 1.00 0.00 C ATOM 0 H LEU A 4 -4.653 6.467 -0.222 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.325 8.249 -2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.593 9.452 -0.447 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.294 8.488 0.227 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.637 10.812 -0.767 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.534 9.892 -1.684 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.015 9.020 -0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.286 8.283 -1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.304 10.813 -3.218 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.034 9.194 -3.323 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.022 10.584 -2.815 1.00 0.00 H new ATOM 75 N PHE A 5 -2.466 6.680 -3.185 1.00 0.00 N ATOM 76 CA PHE A 5 -1.265 5.877 -3.475 1.00 0.00 C ATOM 77 C PHE A 5 -0.201 6.781 -4.091 1.00 0.00 C ATOM 78 O PHE A 5 -0.278 7.144 -5.247 1.00 0.00 O ATOM 79 CB PHE A 5 -1.743 4.826 -4.473 1.00 0.00 C ATOM 80 CG PHE A 5 -0.588 3.956 -4.891 1.00 0.00 C ATOM 81 CD1 PHE A 5 -0.050 3.028 -3.993 1.00 0.00 C ATOM 82 CD2 PHE A 5 -0.061 4.072 -6.180 1.00 0.00 C ATOM 83 CE1 PHE A 5 1.020 2.215 -4.386 1.00 0.00 C ATOM 84 CE2 PHE A 5 1.006 3.259 -6.574 1.00 0.00 C ATOM 85 CZ PHE A 5 1.548 2.330 -5.677 1.00 0.00 C ATOM 0 H PHE A 5 -3.025 6.947 -3.995 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.823 5.417 -2.592 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.526 4.215 -4.024 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.179 5.312 -5.346 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.460 2.939 -2.998 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.478 4.789 -6.872 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.438 1.499 -3.693 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.413 3.347 -7.571 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.373 1.703 -5.981 1.00 0.00 H new ATOM 95 N ASN A 6 0.785 7.162 -3.330 1.00 0.00 N ATOM 96 CA ASN A 6 1.830 8.056 -3.885 1.00 0.00 C ATOM 97 C ASN A 6 1.196 9.375 -4.302 1.00 0.00 C ATOM 98 O ASN A 6 1.278 9.802 -5.436 1.00 0.00 O ATOM 99 CB ASN A 6 2.421 7.305 -5.083 1.00 0.00 C ATOM 100 CG ASN A 6 3.810 7.858 -5.409 1.00 0.00 C ATOM 101 OD1 ASN A 6 4.045 8.333 -6.502 1.00 0.00 O ATOM 102 ND2 ASN A 6 4.745 7.814 -4.501 1.00 0.00 N ATOM 0 H ASN A 6 0.910 6.894 -2.354 1.00 0.00 H new ATOM 0 HA ASN A 6 2.610 8.296 -3.162 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.487 6.240 -4.860 1.00 0.00 H new ATOM 0 HB3 ASN A 6 1.766 7.409 -5.948 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.675 8.179 -4.708 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.547 7.415 -3.584 1.00 0.00 H new ATOM 109 N ASP A 7 0.553 10.003 -3.371 1.00 0.00 N ATOM 110 CA ASP A 7 -0.122 11.300 -3.645 1.00 0.00 C ATOM 111 C ASP A 7 -1.134 11.114 -4.761 1.00 0.00 C ATOM 112 O ASP A 7 -1.617 12.061 -5.350 1.00 0.00 O ATOM 113 CB ASP A 7 1.002 12.258 -4.027 1.00 0.00 C ATOM 114 CG ASP A 7 0.714 12.996 -5.343 1.00 0.00 C ATOM 115 OD1 ASP A 7 0.613 12.333 -6.361 1.00 0.00 O ATOM 116 OD2 ASP A 7 0.599 14.211 -5.305 1.00 0.00 O ATOM 0 H ASP A 7 0.462 9.670 -2.411 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.679 11.690 -2.793 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.144 12.986 -3.228 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.935 11.702 -4.121 1.00 0.00 H new ATOM 121 N GLN A 8 -1.492 9.905 -5.035 1.00 0.00 N ATOM 122 CA GLN A 8 -2.497 9.699 -6.092 1.00 0.00 C ATOM 123 C GLN A 8 -3.775 9.141 -5.473 1.00 0.00 C ATOM 124 O GLN A 8 -3.777 8.074 -4.902 1.00 0.00 O ATOM 125 CB GLN A 8 -1.893 8.684 -7.058 1.00 0.00 C ATOM 126 CG GLN A 8 -0.525 9.174 -7.526 1.00 0.00 C ATOM 127 CD GLN A 8 -0.396 8.986 -9.040 1.00 0.00 C ATOM 128 OE1 GLN A 8 -0.681 9.890 -9.800 1.00 0.00 O ATOM 129 NE2 GLN A 8 0.030 7.846 -9.515 1.00 0.00 N ATOM 0 H GLN A 8 -1.139 9.062 -4.582 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.748 10.628 -6.603 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.796 7.715 -6.569 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.553 8.544 -7.914 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.398 10.226 -7.269 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.264 8.623 -7.014 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.270 7.086 -8.878 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.123 7.716 -10.522 1.00 0.00 H new ATOM 138 N ALA A 9 -4.861 9.837 -5.573 1.00 0.00 N ATOM 139 CA ALA A 9 -6.114 9.304 -4.970 1.00 0.00 C ATOM 140 C ALA A 9 -6.610 8.092 -5.762 1.00 0.00 C ATOM 141 O ALA A 9 -6.412 7.990 -6.955 1.00 0.00 O ATOM 142 CB ALA A 9 -7.115 10.449 -5.031 1.00 0.00 C ATOM 0 H ALA A 9 -4.943 10.741 -6.038 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.965 8.965 -3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.064 10.126 -4.602 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.731 11.298 -4.465 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.268 10.744 -6.069 1.00 0.00 H new ATOM 148 N MET A 10 -7.232 7.164 -5.089 1.00 0.00 N ATOM 149 CA MET A 10 -7.725 5.928 -5.776 1.00 0.00 C ATOM 150 C MET A 10 -9.069 5.479 -5.232 1.00 0.00 C ATOM 151 O MET A 10 -9.591 6.016 -4.280 1.00 0.00 O ATOM 152 CB MET A 10 -6.743 4.848 -5.359 1.00 0.00 C ATOM 153 CG MET A 10 -6.542 3.817 -6.462 1.00 0.00 C ATOM 154 SD MET A 10 -5.393 4.459 -7.701 1.00 0.00 S ATOM 155 CE MET A 10 -3.898 4.324 -6.693 1.00 0.00 C ATOM 0 H MET A 10 -7.423 7.205 -4.088 1.00 0.00 H new ATOM 0 HA MET A 10 -7.814 6.107 -6.848 1.00 0.00 H new ATOM 0 HB2 MET A 10 -5.785 5.304 -5.107 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.107 4.353 -4.459 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.154 2.890 -6.039 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.498 3.579 -6.928 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.450 5.310 -6.573 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.155 3.920 -5.714 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.187 3.660 -7.184 1.00 0.00 H new ATOM 165 N GLN A 11 -9.570 4.417 -5.784 1.00 0.00 N ATOM 166 CA GLN A 11 -10.811 3.820 -5.266 1.00 0.00 C ATOM 167 C GLN A 11 -10.736 2.324 -5.494 1.00 0.00 C ATOM 168 O GLN A 11 -10.582 1.841 -6.599 1.00 0.00 O ATOM 169 CB GLN A 11 -12.004 4.418 -5.992 1.00 0.00 C ATOM 170 CG GLN A 11 -11.564 5.514 -6.969 1.00 0.00 C ATOM 171 CD GLN A 11 -12.740 5.915 -7.863 1.00 0.00 C ATOM 172 OE1 GLN A 11 -12.764 5.598 -9.036 1.00 0.00 O ATOM 173 NE2 GLN A 11 -13.724 6.605 -7.355 1.00 0.00 N ATOM 0 H GLN A 11 -9.162 3.934 -6.584 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.928 4.024 -4.202 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.533 3.635 -6.534 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -12.704 4.833 -5.267 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -11.202 6.382 -6.417 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -10.735 5.157 -7.581 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.705 6.872 -6.371 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.512 6.878 -7.942 1.00 0.00 H new ATOM 182 N CYS A 12 -10.798 1.609 -4.435 1.00 0.00 N ATOM 183 CA CYS A 12 -10.683 0.122 -4.505 1.00 0.00 C ATOM 184 C CYS A 12 -11.516 -0.554 -3.417 1.00 0.00 C ATOM 185 O CYS A 12 -12.509 -0.025 -2.963 1.00 0.00 O ATOM 186 CB CYS A 12 -9.184 -0.149 -4.326 1.00 0.00 C ATOM 187 SG CYS A 12 -8.514 0.915 -3.028 1.00 0.00 S ATOM 0 H CYS A 12 -10.926 1.984 -3.495 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.064 -0.282 -5.443 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.024 -1.196 -4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.659 0.033 -5.264 1.00 0.00 H new ATOM 0 HG CYS A 12 -8.434 0.246 -1.917 1.00 0.00 H new ATOM 193 N ALA A 13 -11.150 -1.748 -3.048 1.00 0.00 N ATOM 194 CA ALA A 13 -11.939 -2.506 -2.043 1.00 0.00 C ATOM 195 C ALA A 13 -11.525 -2.225 -0.602 1.00 0.00 C ATOM 196 O ALA A 13 -10.495 -2.674 -0.143 1.00 0.00 O ATOM 197 CB ALA A 13 -11.672 -3.973 -2.374 1.00 0.00 C ATOM 0 H ALA A 13 -10.328 -2.236 -3.405 1.00 0.00 H new ATOM 0 HA ALA A 13 -12.989 -2.220 -2.098 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -12.219 -4.609 -1.677 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -12.002 -4.182 -3.392 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -10.604 -4.177 -2.290 1.00 0.00 H new ATOM 203 N ALA A 14 -12.345 -1.522 0.131 1.00 0.00 N ATOM 204 CA ALA A 14 -12.007 -1.268 1.557 1.00 0.00 C ATOM 205 C ALA A 14 -11.975 -2.594 2.298 1.00 0.00 C ATOM 206 O ALA A 14 -12.761 -3.484 2.038 1.00 0.00 O ATOM 207 CB ALA A 14 -13.119 -0.394 2.117 1.00 0.00 C ATOM 0 H ALA A 14 -13.224 -1.118 -0.192 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.037 -0.783 1.664 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.918 -0.177 3.166 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.165 0.540 1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -14.071 -0.917 2.030 1.00 0.00 H new ATOM 213 N GLY A 15 -11.065 -2.738 3.203 1.00 0.00 N ATOM 214 CA GLY A 15 -10.961 -4.008 3.951 1.00 0.00 C ATOM 215 C GLY A 15 -10.033 -4.947 3.189 1.00 0.00 C ATOM 216 O GLY A 15 -9.768 -6.056 3.607 1.00 0.00 O ATOM 0 H GLY A 15 -10.382 -2.025 3.460 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.575 -3.826 4.954 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.946 -4.461 4.066 1.00 0.00 H new ATOM 220 N GLN A 16 -9.529 -4.501 2.070 1.00 0.00 N ATOM 221 CA GLN A 16 -8.608 -5.347 1.274 1.00 0.00 C ATOM 222 C GLN A 16 -7.162 -5.015 1.668 1.00 0.00 C ATOM 223 O GLN A 16 -6.754 -3.877 1.599 1.00 0.00 O ATOM 224 CB GLN A 16 -8.906 -4.958 -0.182 1.00 0.00 C ATOM 225 CG GLN A 16 -8.026 -3.783 -0.629 1.00 0.00 C ATOM 226 CD GLN A 16 -8.502 -3.275 -1.993 1.00 0.00 C ATOM 227 OE1 GLN A 16 -8.883 -2.130 -2.127 1.00 0.00 O ATOM 228 NE2 GLN A 16 -8.497 -4.086 -3.017 1.00 0.00 N ATOM 0 H GLN A 16 -9.720 -3.580 1.675 1.00 0.00 H new ATOM 0 HA GLN A 16 -8.738 -6.417 1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.733 -5.815 -0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -9.957 -4.688 -0.282 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -8.073 -2.980 0.106 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.984 -4.098 -0.690 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.177 -5.048 -2.904 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.813 -3.757 -3.929 1.00 0.00 H new ATOM 237 N THR A 17 -6.383 -5.970 2.103 1.00 0.00 N ATOM 238 CA THR A 17 -4.987 -5.627 2.504 1.00 0.00 C ATOM 239 C THR A 17 -4.274 -4.848 1.419 1.00 0.00 C ATOM 240 O THR A 17 -4.844 -4.397 0.454 1.00 0.00 O ATOM 241 CB THR A 17 -4.202 -6.926 2.678 1.00 0.00 C ATOM 242 OG1 THR A 17 -3.773 -7.384 1.405 1.00 0.00 O ATOM 243 CG2 THR A 17 -5.037 -8.011 3.327 1.00 0.00 C ATOM 0 H THR A 17 -6.644 -6.951 2.197 1.00 0.00 H new ATOM 0 HA THR A 17 -5.039 -5.034 3.417 1.00 0.00 H new ATOM 0 HB THR A 17 -3.352 -6.716 3.327 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.794 -7.393 1.374 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.439 -8.917 3.431 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.365 -7.678 4.311 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.908 -8.220 2.706 1.00 0.00 H new ATOM 251 N VAL A 18 -2.995 -4.757 1.585 1.00 0.00 N ATOM 252 CA VAL A 18 -2.115 -4.087 0.602 1.00 0.00 C ATOM 253 C VAL A 18 -1.911 -5.030 -0.543 1.00 0.00 C ATOM 254 O VAL A 18 -2.213 -4.743 -1.679 1.00 0.00 O ATOM 255 CB VAL A 18 -0.834 -3.985 1.339 1.00 0.00 C ATOM 256 CG1 VAL A 18 0.205 -3.305 0.479 1.00 0.00 C ATOM 257 CG2 VAL A 18 -1.080 -3.239 2.634 1.00 0.00 C ATOM 0 H VAL A 18 -2.503 -5.135 2.395 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.496 -3.136 0.230 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.449 -4.976 1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.143 -3.235 1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.360 -3.885 -0.431 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.138 -2.304 0.217 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.146 -3.155 3.189 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.461 -2.242 2.413 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.811 -3.782 3.234 1.00 0.00 H new ATOM 267 N HIS A 19 -1.469 -6.218 -0.219 1.00 0.00 N ATOM 268 CA HIS A 19 -1.326 -7.241 -1.262 1.00 0.00 C ATOM 269 C HIS A 19 -2.652 -7.234 -1.992 1.00 0.00 C ATOM 270 O HIS A 19 -2.760 -7.480 -3.182 1.00 0.00 O ATOM 271 CB HIS A 19 -1.159 -8.535 -0.468 1.00 0.00 C ATOM 272 CG HIS A 19 -0.936 -9.690 -1.402 1.00 0.00 C ATOM 273 ND1 HIS A 19 0.269 -9.894 -2.054 1.00 0.00 N ATOM 274 CD2 HIS A 19 -1.755 -10.720 -1.795 1.00 0.00 C ATOM 275 CE1 HIS A 19 0.143 -11.008 -2.799 1.00 0.00 C ATOM 276 NE2 HIS A 19 -1.072 -11.551 -2.677 1.00 0.00 N ATOM 0 H HIS A 19 -1.206 -6.510 0.722 1.00 0.00 H new ATOM 0 HA HIS A 19 -0.509 -7.103 -1.970 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.316 -8.444 0.217 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.046 -8.715 0.140 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -2.775 -10.863 -1.469 1.00 0.00 H new ATOM 0 HE1 HIS A 19 0.928 -11.414 -3.420 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.423 -12.393 -3.133 1.00 0.00 H new ATOM 284 N GLU A 20 -3.663 -6.877 -1.246 1.00 0.00 N ATOM 285 CA GLU A 20 -5.025 -6.780 -1.825 1.00 0.00 C ATOM 286 C GLU A 20 -5.204 -5.420 -2.492 1.00 0.00 C ATOM 287 O GLU A 20 -5.788 -5.305 -3.550 1.00 0.00 O ATOM 288 CB GLU A 20 -5.967 -6.925 -0.634 1.00 0.00 C ATOM 289 CG GLU A 20 -6.070 -8.398 -0.236 1.00 0.00 C ATOM 290 CD GLU A 20 -6.995 -9.130 -1.211 1.00 0.00 C ATOM 291 OE1 GLU A 20 -8.115 -8.678 -1.388 1.00 0.00 O ATOM 292 OE2 GLU A 20 -6.568 -10.129 -1.764 1.00 0.00 O ATOM 0 H GLU A 20 -3.599 -6.648 -0.254 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.215 -7.538 -2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.600 -6.336 0.206 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.953 -6.537 -0.889 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.081 -8.857 -0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.454 -8.484 0.780 1.00 0.00 H new ATOM 299 N LEU A 21 -4.704 -4.384 -1.876 1.00 0.00 N ATOM 300 CA LEU A 21 -4.845 -3.032 -2.475 1.00 0.00 C ATOM 301 C LEU A 21 -3.917 -2.934 -3.684 1.00 0.00 C ATOM 302 O LEU A 21 -4.351 -2.740 -4.802 1.00 0.00 O ATOM 303 CB LEU A 21 -4.417 -2.079 -1.350 1.00 0.00 C ATOM 304 CG LEU A 21 -4.882 -0.629 -1.592 1.00 0.00 C ATOM 305 CD1 LEU A 21 -3.692 0.218 -2.033 1.00 0.00 C ATOM 306 CD2 LEU A 21 -5.980 -0.553 -2.662 1.00 0.00 C ATOM 0 H LEU A 21 -4.206 -4.417 -0.987 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.850 -2.801 -2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.825 -2.434 -0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.331 -2.098 -1.257 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.295 -0.250 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.019 1.244 -2.205 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.929 0.206 -1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.277 -0.190 -2.955 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.280 0.485 -2.803 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.600 -0.951 -3.603 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.841 -1.139 -2.342 1.00 0.00 H new ATOM 318 N LEU A 22 -2.645 -3.118 -3.469 1.00 0.00 N ATOM 319 CA LEU A 22 -1.679 -3.087 -4.599 1.00 0.00 C ATOM 320 C LEU A 22 -2.259 -3.872 -5.767 1.00 0.00 C ATOM 321 O LEU A 22 -2.369 -3.387 -6.876 1.00 0.00 O ATOM 322 CB LEU A 22 -0.454 -3.831 -4.065 1.00 0.00 C ATOM 323 CG LEU A 22 0.405 -2.912 -3.211 1.00 0.00 C ATOM 324 CD1 LEU A 22 1.732 -3.613 -2.921 1.00 0.00 C ATOM 325 CD2 LEU A 22 0.671 -1.625 -3.980 1.00 0.00 C ATOM 0 H LEU A 22 -2.231 -3.290 -2.553 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.452 -2.076 -4.937 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.773 -4.690 -3.475 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.134 -4.217 -4.897 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.105 -2.680 -2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.359 -2.965 -2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.542 -4.544 -2.388 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.242 -3.830 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.287 -0.960 -3.374 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.193 -1.857 -4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.276 -1.135 -4.208 1.00 0.00 H new ATOM 337 N GLU A 23 -2.630 -5.091 -5.509 1.00 0.00 N ATOM 338 CA GLU A 23 -3.210 -5.941 -6.595 1.00 0.00 C ATOM 339 C GLU A 23 -4.369 -5.206 -7.278 1.00 0.00 C ATOM 340 O GLU A 23 -4.471 -5.189 -8.489 1.00 0.00 O ATOM 341 CB GLU A 23 -3.715 -7.199 -5.894 1.00 0.00 C ATOM 342 CG GLU A 23 -4.213 -8.203 -6.938 1.00 0.00 C ATOM 343 CD GLU A 23 -5.726 -8.057 -7.110 1.00 0.00 C ATOM 344 OE1 GLU A 23 -6.259 -7.056 -6.662 1.00 0.00 O ATOM 345 OE2 GLU A 23 -6.325 -8.949 -7.688 1.00 0.00 O ATOM 0 H GLU A 23 -2.559 -5.541 -4.596 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.479 -6.175 -7.369 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.916 -7.643 -5.300 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.521 -6.945 -5.205 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.711 -8.032 -7.890 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.969 -9.218 -6.626 1.00 0.00 H new ATOM 352 N GLN A 24 -5.235 -4.583 -6.521 1.00 0.00 N ATOM 353 CA GLN A 24 -6.358 -3.835 -7.159 1.00 0.00 C ATOM 354 C GLN A 24 -5.762 -2.764 -8.052 1.00 0.00 C ATOM 355 O GLN A 24 -6.118 -2.605 -9.202 1.00 0.00 O ATOM 356 CB GLN A 24 -7.115 -3.170 -6.016 1.00 0.00 C ATOM 357 CG GLN A 24 -8.396 -2.540 -6.565 1.00 0.00 C ATOM 358 CD GLN A 24 -9.536 -3.556 -6.503 1.00 0.00 C ATOM 359 OE1 GLN A 24 -9.318 -4.743 -6.644 1.00 0.00 O ATOM 360 NE2 GLN A 24 -10.753 -3.137 -6.298 1.00 0.00 N ATOM 0 H GLN A 24 -5.214 -4.560 -5.501 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.009 -4.479 -7.750 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.356 -3.904 -5.247 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.493 -2.409 -5.546 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.654 -1.653 -5.986 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.241 -2.215 -7.594 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.936 -2.141 -6.180 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.522 -3.806 -6.256 1.00 0.00 H new ATOM 369 N LEU A 25 -4.830 -2.046 -7.510 1.00 0.00 N ATOM 370 CA LEU A 25 -4.144 -0.989 -8.276 1.00 0.00 C ATOM 371 C LEU A 25 -3.347 -1.645 -9.401 1.00 0.00 C ATOM 372 O LEU A 25 -2.929 -1.001 -10.339 1.00 0.00 O ATOM 373 CB LEU A 25 -3.231 -0.316 -7.251 1.00 0.00 C ATOM 374 CG LEU A 25 -4.056 0.646 -6.391 1.00 0.00 C ATOM 375 CD1 LEU A 25 -4.886 -0.128 -5.368 1.00 0.00 C ATOM 376 CD2 LEU A 25 -3.120 1.606 -5.655 1.00 0.00 C ATOM 0 H LEU A 25 -4.510 -2.152 -6.547 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.814 -0.265 -8.740 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.756 -1.068 -6.621 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.433 0.225 -7.758 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.727 1.206 -7.042 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.466 0.571 -4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.562 -0.807 -5.887 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.223 -0.701 -4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.708 2.290 -5.043 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.445 1.037 -5.016 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.539 2.176 -6.380 1.00 0.00 H new ATOM 388 N ASP A 26 -3.123 -2.931 -9.283 1.00 0.00 N ATOM 389 CA ASP A 26 -2.342 -3.679 -10.304 1.00 0.00 C ATOM 390 C ASP A 26 -0.871 -3.308 -10.172 1.00 0.00 C ATOM 391 O ASP A 26 -0.170 -3.090 -11.138 1.00 0.00 O ATOM 392 CB ASP A 26 -2.906 -3.248 -11.653 1.00 0.00 C ATOM 393 CG ASP A 26 -2.428 -4.214 -12.737 1.00 0.00 C ATOM 394 OD1 ASP A 26 -1.279 -4.105 -13.134 1.00 0.00 O ATOM 395 OD2 ASP A 26 -3.218 -5.046 -13.151 1.00 0.00 O ATOM 0 H ASP A 26 -3.457 -3.500 -8.505 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.416 -4.760 -10.187 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.995 -3.236 -11.617 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.583 -2.233 -11.887 1.00 0.00 H new ATOM 475 N ALA A 32 9.766 -3.287 -2.789 1.00 0.00 N ATOM 476 CA ALA A 32 9.098 -2.004 -2.436 1.00 0.00 C ATOM 477 C ALA A 32 8.638 -1.995 -0.979 1.00 0.00 C ATOM 478 O ALA A 32 8.591 -3.009 -0.311 1.00 0.00 O ATOM 479 CB ALA A 32 7.866 -1.924 -3.346 1.00 0.00 C ATOM 0 HA ALA A 32 9.782 -1.165 -2.565 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.322 -1.002 -3.142 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.183 -1.935 -4.389 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.216 -2.778 -3.155 1.00 0.00 H new ATOM 485 N ALA A 33 8.256 -0.844 -0.513 1.00 0.00 N ATOM 486 CA ALA A 33 7.737 -0.700 0.874 1.00 0.00 C ATOM 487 C ALA A 33 6.788 0.493 0.869 1.00 0.00 C ATOM 488 O ALA A 33 6.845 1.311 -0.024 1.00 0.00 O ATOM 489 CB ALA A 33 8.956 -0.444 1.755 1.00 0.00 C ATOM 0 H ALA A 33 8.282 0.025 -1.047 1.00 0.00 H new ATOM 0 HA ALA A 33 7.199 -1.574 1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.638 -0.329 2.791 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.644 -1.286 1.678 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.458 0.466 1.426 1.00 0.00 H new ATOM 495 N LEU A 34 5.887 0.606 1.799 1.00 0.00 N ATOM 496 CA LEU A 34 4.959 1.763 1.707 1.00 0.00 C ATOM 497 C LEU A 34 4.512 2.271 3.082 1.00 0.00 C ATOM 498 O LEU A 34 4.530 1.550 4.060 1.00 0.00 O ATOM 499 CB LEU A 34 3.794 1.220 0.855 1.00 0.00 C ATOM 500 CG LEU A 34 2.427 1.399 1.542 1.00 0.00 C ATOM 501 CD1 LEU A 34 1.322 0.931 0.591 1.00 0.00 C ATOM 502 CD2 LEU A 34 2.358 0.559 2.821 1.00 0.00 C ATOM 0 H LEU A 34 5.753 -0.024 2.590 1.00 0.00 H new ATOM 0 HA LEU A 34 5.424 2.642 1.260 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.783 1.731 -0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.959 0.162 0.652 1.00 0.00 H new ATOM 0 HG LEU A 34 2.296 2.451 1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.352 1.055 1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.353 1.524 -0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.474 -0.120 0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.386 0.696 3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.495 -0.493 2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.144 0.875 3.507 1.00 0.00 H new ATOM 514 N ALA A 35 4.094 3.515 3.154 1.00 0.00 N ATOM 515 CA ALA A 35 3.632 4.067 4.454 1.00 0.00 C ATOM 516 C ALA A 35 2.180 4.507 4.331 1.00 0.00 C ATOM 517 O ALA A 35 1.852 5.387 3.564 1.00 0.00 O ATOM 518 CB ALA A 35 4.530 5.269 4.724 1.00 0.00 C ATOM 0 H ALA A 35 4.056 4.164 2.368 1.00 0.00 H new ATOM 0 HA ALA A 35 3.688 3.336 5.260 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.247 5.729 5.671 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.569 4.943 4.775 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.417 5.995 3.919 1.00 0.00 H new ATOM 524 N ILE A 36 1.304 3.899 5.068 1.00 0.00 N ATOM 525 CA ILE A 36 -0.124 4.296 4.961 1.00 0.00 C ATOM 526 C ILE A 36 -0.513 5.221 6.114 1.00 0.00 C ATOM 527 O ILE A 36 -0.199 4.977 7.254 1.00 0.00 O ATOM 528 CB ILE A 36 -0.915 2.988 5.007 1.00 0.00 C ATOM 529 CG1 ILE A 36 -0.430 2.069 3.880 1.00 0.00 C ATOM 530 CG2 ILE A 36 -2.401 3.290 4.809 1.00 0.00 C ATOM 531 CD1 ILE A 36 -1.328 0.833 3.792 1.00 0.00 C ATOM 0 H ILE A 36 1.508 3.153 5.733 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.327 4.850 4.044 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.766 2.500 5.970 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.441 2.606 2.931 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.601 1.768 4.063 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.969 2.360 4.841 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.746 3.953 5.602 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -2.549 3.772 3.843 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.977 0.185 2.989 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.294 0.291 4.737 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.353 1.142 3.587 1.00 0.00 H new ATOM 543 N ASN A 37 -1.190 6.290 5.822 1.00 0.00 N ATOM 544 CA ASN A 37 -1.595 7.231 6.906 1.00 0.00 C ATOM 545 C ASN A 37 -0.384 7.631 7.764 1.00 0.00 C ATOM 546 O ASN A 37 -0.530 7.951 8.922 1.00 0.00 O ATOM 547 CB ASN A 37 -2.617 6.465 7.746 1.00 0.00 C ATOM 548 CG ASN A 37 -4.029 6.774 7.235 1.00 0.00 C ATOM 549 OD1 ASN A 37 -4.605 7.789 7.575 1.00 0.00 O ATOM 550 ND2 ASN A 37 -4.614 5.938 6.423 1.00 0.00 N ATOM 0 H ASN A 37 -1.482 6.557 4.882 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.009 8.155 6.502 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.423 5.394 7.687 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.528 6.748 8.795 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.552 6.137 6.075 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.134 5.085 6.136 1.00 0.00 H new ATOM 557 N GLN A 38 0.795 7.623 7.181 1.00 0.00 N ATOM 558 CA GLN A 38 2.061 8.014 7.906 1.00 0.00 C ATOM 559 C GLN A 38 2.705 6.833 8.641 1.00 0.00 C ATOM 560 O GLN A 38 3.778 6.964 9.195 1.00 0.00 O ATOM 561 CB GLN A 38 1.698 9.169 8.863 1.00 0.00 C ATOM 562 CG GLN A 38 1.405 8.659 10.285 1.00 0.00 C ATOM 563 CD GLN A 38 2.548 9.052 11.225 1.00 0.00 C ATOM 564 OE1 GLN A 38 3.573 9.535 10.788 1.00 0.00 O ATOM 565 NE2 GLN A 38 2.411 8.867 12.509 1.00 0.00 N ATOM 0 H GLN A 38 0.940 7.355 6.208 1.00 0.00 H new ATOM 0 HA GLN A 38 2.816 8.339 7.190 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.518 9.886 8.895 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.826 9.699 8.480 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.466 9.079 10.645 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.287 7.575 10.275 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.550 8.461 12.877 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.164 9.128 13.145 1.00 0.00 H new ATOM 574 N GLN A 39 2.107 5.675 8.634 1.00 0.00 N ATOM 575 CA GLN A 39 2.778 4.531 9.320 1.00 0.00 C ATOM 576 C GLN A 39 3.499 3.676 8.281 1.00 0.00 C ATOM 577 O GLN A 39 2.881 3.017 7.468 1.00 0.00 O ATOM 578 CB GLN A 39 1.686 3.715 10.027 1.00 0.00 C ATOM 579 CG GLN A 39 0.543 3.404 9.065 1.00 0.00 C ATOM 580 CD GLN A 39 -0.039 2.027 9.389 1.00 0.00 C ATOM 581 OE1 GLN A 39 0.439 1.344 10.274 1.00 0.00 O ATOM 582 NE2 GLN A 39 -1.059 1.586 8.704 1.00 0.00 N ATOM 0 H GLN A 39 1.208 5.471 8.197 1.00 0.00 H new ATOM 0 HA GLN A 39 3.513 4.878 10.046 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.109 2.787 10.411 1.00 0.00 H new ATOM 0 HB3 GLN A 39 1.306 4.271 10.884 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.232 4.166 9.147 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.904 3.425 8.037 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.461 2.158 7.961 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.454 0.669 8.911 1.00 0.00 H new ATOM 591 N ILE A 40 4.803 3.682 8.293 1.00 0.00 N ATOM 592 CA ILE A 40 5.539 2.865 7.289 1.00 0.00 C ATOM 593 C ILE A 40 5.416 1.390 7.659 1.00 0.00 C ATOM 594 O ILE A 40 6.031 0.912 8.593 1.00 0.00 O ATOM 595 CB ILE A 40 7.005 3.322 7.364 1.00 0.00 C ATOM 596 CG1 ILE A 40 7.199 4.574 6.503 1.00 0.00 C ATOM 597 CG2 ILE A 40 7.924 2.210 6.839 1.00 0.00 C ATOM 598 CD1 ILE A 40 6.925 5.826 7.336 1.00 0.00 C ATOM 0 H ILE A 40 5.384 4.209 8.945 1.00 0.00 H new ATOM 0 HA ILE A 40 5.144 2.991 6.281 1.00 0.00 H new ATOM 0 HB ILE A 40 7.254 3.544 8.402 1.00 0.00 H new ATOM 0 HG12 ILE A 40 8.216 4.603 6.111 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.528 4.543 5.645 1.00 0.00 H new ATOM 0 HG21 ILE A 40 8.962 2.539 6.894 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.795 1.314 7.446 1.00 0.00 H new ATOM 0 HG23 ILE A 40 7.669 1.986 5.803 1.00 0.00 H new ATOM 0 HD11 ILE A 40 7.065 6.712 6.717 1.00 0.00 H new ATOM 0 HD12 ILE A 40 5.900 5.800 7.706 1.00 0.00 H new ATOM 0 HD13 ILE A 40 7.614 5.860 8.180 1.00 0.00 H new ATOM 610 N VAL A 41 4.615 0.670 6.929 1.00 0.00 N ATOM 611 CA VAL A 41 4.437 -0.772 7.227 1.00 0.00 C ATOM 612 C VAL A 41 5.424 -1.598 6.457 1.00 0.00 C ATOM 613 O VAL A 41 5.762 -1.288 5.331 1.00 0.00 O ATOM 614 CB VAL A 41 3.060 -1.138 6.721 1.00 0.00 C ATOM 615 CG1 VAL A 41 2.810 -2.629 6.972 1.00 0.00 C ATOM 616 CG2 VAL A 41 2.018 -0.304 7.450 1.00 0.00 C ATOM 0 H VAL A 41 4.075 1.020 6.137 1.00 0.00 H new ATOM 0 HA VAL A 41 4.572 -0.954 8.293 1.00 0.00 H new ATOM 0 HB VAL A 41 2.992 -0.938 5.652 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.818 -2.898 6.609 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.561 -3.218 6.445 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.873 -2.834 8.041 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.024 -0.566 7.087 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.077 -0.502 8.520 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.205 0.754 7.266 1.00 0.00 H new ATOM 626 N PRO A 42 5.810 -2.659 7.064 1.00 0.00 N ATOM 627 CA PRO A 42 6.715 -3.573 6.396 1.00 0.00 C ATOM 628 C PRO A 42 5.968 -4.382 5.354 1.00 0.00 C ATOM 629 O PRO A 42 4.995 -5.053 5.619 1.00 0.00 O ATOM 630 CB PRO A 42 7.234 -4.450 7.496 1.00 0.00 C ATOM 631 CG PRO A 42 6.208 -4.391 8.584 1.00 0.00 C ATOM 632 CD PRO A 42 5.459 -3.098 8.419 1.00 0.00 C ATOM 0 HA PRO A 42 7.520 -3.064 5.866 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.375 -5.473 7.147 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.202 -4.098 7.852 1.00 0.00 H new ATOM 0 HG2 PRO A 42 5.528 -5.240 8.518 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.683 -4.438 9.564 1.00 0.00 H new ATOM 0 HD2 PRO A 42 4.384 -3.242 8.527 1.00 0.00 H new ATOM 0 HD3 PRO A 42 5.759 -2.364 9.167 1.00 0.00 H new ATOM 640 N ARG A 43 6.451 -4.298 4.177 1.00 0.00 N ATOM 641 CA ARG A 43 5.852 -5.030 3.018 1.00 0.00 C ATOM 642 C ARG A 43 5.278 -6.380 3.424 1.00 0.00 C ATOM 643 O ARG A 43 4.171 -6.739 3.078 1.00 0.00 O ATOM 644 CB ARG A 43 7.022 -5.276 2.065 1.00 0.00 C ATOM 645 CG ARG A 43 8.275 -5.718 2.835 1.00 0.00 C ATOM 646 CD ARG A 43 9.519 -5.184 2.124 1.00 0.00 C ATOM 647 NE ARG A 43 10.314 -6.394 1.780 1.00 0.00 N ATOM 648 CZ ARG A 43 11.492 -6.573 2.309 1.00 0.00 C ATOM 649 NH1 ARG A 43 11.621 -6.639 3.606 1.00 0.00 N ATOM 650 NH2 ARG A 43 12.543 -6.679 1.543 1.00 0.00 N ATOM 0 H ARG A 43 7.268 -3.736 3.939 1.00 0.00 H new ATOM 0 HA ARG A 43 5.036 -4.452 2.585 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.749 -6.041 1.338 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.237 -4.366 1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.238 -5.344 3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.315 -6.806 2.894 1.00 0.00 H new ATOM 0 HD2 ARG A 43 9.252 -4.620 1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 43 10.084 -4.511 2.769 1.00 0.00 H new ATOM 0 HE ARG A 43 9.937 -7.084 1.130 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.800 -6.551 4.205 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.542 -6.779 4.020 1.00 0.00 H new ATOM 0 HH21 ARG A 43 12.443 -6.622 0.530 1.00 0.00 H new ATOM 0 HH22 ARG A 43 13.464 -6.819 1.958 1.00 0.00 H new ATOM 664 N GLU A 44 6.051 -7.139 4.117 1.00 0.00 N ATOM 665 CA GLU A 44 5.625 -8.491 4.536 1.00 0.00 C ATOM 666 C GLU A 44 4.184 -8.511 5.067 1.00 0.00 C ATOM 667 O GLU A 44 3.522 -9.529 5.025 1.00 0.00 O ATOM 668 CB GLU A 44 6.634 -8.822 5.618 1.00 0.00 C ATOM 669 CG GLU A 44 6.127 -9.982 6.475 1.00 0.00 C ATOM 670 CD GLU A 44 5.946 -11.223 5.598 1.00 0.00 C ATOM 671 OE1 GLU A 44 5.324 -11.101 4.555 1.00 0.00 O ATOM 672 OE2 GLU A 44 6.433 -12.273 5.982 1.00 0.00 O ATOM 0 H GLU A 44 6.988 -6.876 4.422 1.00 0.00 H new ATOM 0 HA GLU A 44 5.609 -9.211 3.718 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.590 -9.085 5.166 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.808 -7.947 6.244 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.834 -10.191 7.278 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.181 -9.714 6.945 1.00 0.00 H new ATOM 679 N GLN A 45 3.689 -7.415 5.566 1.00 0.00 N ATOM 680 CA GLN A 45 2.291 -7.412 6.094 1.00 0.00 C ATOM 681 C GLN A 45 1.285 -7.046 5.005 1.00 0.00 C ATOM 682 O GLN A 45 0.109 -7.303 5.141 1.00 0.00 O ATOM 683 CB GLN A 45 2.281 -6.368 7.207 1.00 0.00 C ATOM 684 CG GLN A 45 3.181 -6.842 8.347 1.00 0.00 C ATOM 685 CD GLN A 45 2.611 -6.366 9.682 1.00 0.00 C ATOM 686 OE1 GLN A 45 2.570 -5.183 9.953 1.00 0.00 O ATOM 687 NE2 GLN A 45 2.162 -7.245 10.534 1.00 0.00 N ATOM 0 H GLN A 45 4.184 -6.526 5.633 1.00 0.00 H new ATOM 0 HA GLN A 45 2.002 -8.399 6.455 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.631 -5.409 6.826 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.265 -6.215 7.570 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.254 -7.930 8.338 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.191 -6.454 8.212 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.196 -8.239 10.307 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.777 -6.939 11.427 1.00 0.00 H new ATOM 696 N TRP A 46 1.720 -6.449 3.929 1.00 0.00 N ATOM 697 CA TRP A 46 0.770 -6.084 2.856 1.00 0.00 C ATOM 698 C TRP A 46 -0.236 -7.210 2.624 1.00 0.00 C ATOM 699 O TRP A 46 -1.371 -6.979 2.260 1.00 0.00 O ATOM 700 CB TRP A 46 1.640 -5.911 1.613 1.00 0.00 C ATOM 701 CG TRP A 46 2.492 -4.684 1.726 1.00 0.00 C ATOM 702 CD1 TRP A 46 2.649 -3.931 2.842 1.00 0.00 C ATOM 703 CD2 TRP A 46 3.320 -4.067 0.698 1.00 0.00 C ATOM 704 NE1 TRP A 46 3.512 -2.886 2.557 1.00 0.00 N ATOM 705 CE2 TRP A 46 3.953 -2.929 1.248 1.00 0.00 C ATOM 706 CE3 TRP A 46 3.577 -4.383 -0.648 1.00 0.00 C ATOM 707 CZ2 TRP A 46 4.812 -2.134 0.489 1.00 0.00 C ATOM 708 CZ3 TRP A 46 4.443 -3.584 -1.414 1.00 0.00 C ATOM 709 CH2 TRP A 46 5.059 -2.460 -0.844 1.00 0.00 C ATOM 0 H TRP A 46 2.693 -6.201 3.752 1.00 0.00 H new ATOM 0 HA TRP A 46 0.200 -5.188 3.103 1.00 0.00 H new ATOM 0 HB2 TRP A 46 2.274 -6.788 1.482 1.00 0.00 H new ATOM 0 HB3 TRP A 46 1.008 -5.840 0.728 1.00 0.00 H new ATOM 0 HD1 TRP A 46 2.179 -4.116 3.796 1.00 0.00 H new ATOM 0 HE1 TRP A 46 3.788 -2.172 3.231 1.00 0.00 H new ATOM 0 HE3 TRP A 46 3.106 -5.245 -1.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 5.284 -1.269 0.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 4.635 -3.837 -2.446 1.00 0.00 H new ATOM 0 HH2 TRP A 46 5.723 -1.848 -1.436 1.00 0.00 H new ATOM 720 N ALA A 47 0.180 -8.423 2.816 1.00 0.00 N ATOM 721 CA ALA A 47 -0.735 -9.575 2.595 1.00 0.00 C ATOM 722 C ALA A 47 -1.692 -9.744 3.773 1.00 0.00 C ATOM 723 O ALA A 47 -2.754 -10.320 3.645 1.00 0.00 O ATOM 724 CB ALA A 47 0.203 -10.760 2.491 1.00 0.00 C ATOM 0 H ALA A 47 1.122 -8.672 3.119 1.00 0.00 H new ATOM 0 HA ALA A 47 -1.364 -9.452 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.376 -11.669 2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.888 -10.610 1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.773 -10.855 3.415 1.00 0.00 H new ATOM 730 N GLN A 48 -1.336 -9.226 4.910 1.00 0.00 N ATOM 731 CA GLN A 48 -2.235 -9.331 6.089 1.00 0.00 C ATOM 732 C GLN A 48 -2.529 -7.923 6.595 1.00 0.00 C ATOM 733 O GLN A 48 -3.056 -7.724 7.671 1.00 0.00 O ATOM 734 CB GLN A 48 -1.450 -10.134 7.127 1.00 0.00 C ATOM 735 CG GLN A 48 -1.416 -11.607 6.715 1.00 0.00 C ATOM 736 CD GLN A 48 -2.493 -12.378 7.482 1.00 0.00 C ATOM 737 OE1 GLN A 48 -2.247 -12.873 8.565 1.00 0.00 O ATOM 738 NE2 GLN A 48 -3.685 -12.502 6.964 1.00 0.00 N ATOM 0 H GLN A 48 -0.459 -8.733 5.076 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.187 -9.813 5.865 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -0.435 -9.746 7.211 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -1.913 -10.031 8.108 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.583 -11.699 5.642 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -0.433 -12.031 6.922 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.892 -12.087 6.056 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.409 -13.014 7.468 1.00 0.00 H new ATOM 747 N HIS A 49 -2.166 -6.944 5.813 1.00 0.00 N ATOM 748 CA HIS A 49 -2.382 -5.536 6.208 1.00 0.00 C ATOM 749 C HIS A 49 -3.671 -5.000 5.588 1.00 0.00 C ATOM 750 O HIS A 49 -3.640 -4.261 4.628 1.00 0.00 O ATOM 751 CB HIS A 49 -1.170 -4.817 5.628 1.00 0.00 C ATOM 752 CG HIS A 49 -1.266 -3.352 5.943 1.00 0.00 C ATOM 753 ND1 HIS A 49 -0.642 -2.792 7.046 1.00 0.00 N ATOM 754 CD2 HIS A 49 -1.920 -2.321 5.318 1.00 0.00 C ATOM 755 CE1 HIS A 49 -0.933 -1.479 7.052 1.00 0.00 C ATOM 756 NE2 HIS A 49 -1.709 -1.139 6.021 1.00 0.00 N ATOM 0 H HIS A 49 -1.722 -7.069 4.903 1.00 0.00 H new ATOM 0 HA HIS A 49 -2.482 -5.403 7.285 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -0.252 -5.231 6.046 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -1.125 -4.967 4.549 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -0.067 -3.285 7.729 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.509 -2.413 4.417 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -0.581 -0.784 7.800 1.00 0.00 H new ATOM 764 N ILE A 50 -4.801 -5.367 6.134 1.00 0.00 N ATOM 765 CA ILE A 50 -6.096 -4.892 5.574 1.00 0.00 C ATOM 766 C ILE A 50 -6.101 -3.368 5.442 1.00 0.00 C ATOM 767 O ILE A 50 -5.795 -2.637 6.364 1.00 0.00 O ATOM 768 CB ILE A 50 -7.154 -5.355 6.569 1.00 0.00 C ATOM 769 CG1 ILE A 50 -7.273 -6.879 6.498 1.00 0.00 C ATOM 770 CG2 ILE A 50 -8.497 -4.720 6.211 1.00 0.00 C ATOM 771 CD1 ILE A 50 -7.911 -7.282 5.167 1.00 0.00 C ATOM 0 H ILE A 50 -4.880 -5.978 6.947 1.00 0.00 H new ATOM 0 HA ILE A 50 -6.279 -5.288 4.575 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.870 -5.056 7.578 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -6.288 -7.336 6.594 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -7.877 -7.246 7.328 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -9.256 -5.049 6.921 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -8.409 -3.634 6.252 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -8.786 -5.023 5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -7.995 -8.368 5.118 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -8.903 -6.837 5.090 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -7.290 -6.929 4.344 1.00 0.00 H new ATOM 783 N VAL A 51 -6.433 -2.908 4.272 1.00 0.00 N ATOM 784 CA VAL A 51 -6.463 -1.444 3.976 1.00 0.00 C ATOM 785 C VAL A 51 -7.874 -0.884 4.208 1.00 0.00 C ATOM 786 O VAL A 51 -8.859 -1.574 4.043 1.00 0.00 O ATOM 787 CB VAL A 51 -6.067 -1.385 2.506 1.00 0.00 C ATOM 788 CG1 VAL A 51 -5.932 0.061 2.067 1.00 0.00 C ATOM 789 CG2 VAL A 51 -4.723 -2.101 2.330 1.00 0.00 C ATOM 0 H VAL A 51 -6.693 -3.500 3.483 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.805 -0.850 4.610 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.832 -1.869 1.899 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.649 0.097 1.015 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.884 0.573 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.166 0.553 2.666 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -4.427 -2.067 1.282 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.965 -1.607 2.938 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -4.820 -3.140 2.646 1.00 0.00 H new ATOM 799 N GLN A 52 -7.975 0.348 4.633 1.00 0.00 N ATOM 800 CA GLN A 52 -9.322 0.935 4.922 1.00 0.00 C ATOM 801 C GLN A 52 -9.781 1.924 3.855 1.00 0.00 C ATOM 802 O GLN A 52 -8.993 2.608 3.238 1.00 0.00 O ATOM 803 CB GLN A 52 -9.132 1.696 6.223 1.00 0.00 C ATOM 804 CG GLN A 52 -8.747 0.722 7.339 1.00 0.00 C ATOM 805 CD GLN A 52 -10.010 0.222 8.042 1.00 0.00 C ATOM 806 OE1 GLN A 52 -10.570 0.911 8.871 1.00 0.00 O ATOM 807 NE2 GLN A 52 -10.488 -0.954 7.741 1.00 0.00 N ATOM 0 H GLN A 52 -7.186 0.974 4.793 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.075 0.147 4.959 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.356 2.452 6.103 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -10.050 2.221 6.486 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.192 -0.120 6.925 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.091 1.216 8.056 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -10.018 -1.533 7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -11.332 -1.295 8.202 1.00 0.00 H new ATOM 816 N ASP A 53 -11.069 2.030 3.668 1.00 0.00 N ATOM 817 CA ASP A 53 -11.598 3.005 2.680 1.00 0.00 C ATOM 818 C ASP A 53 -11.140 4.397 3.082 1.00 0.00 C ATOM 819 O ASP A 53 -11.512 4.932 4.107 1.00 0.00 O ATOM 820 CB ASP A 53 -13.108 2.872 2.759 1.00 0.00 C ATOM 821 CG ASP A 53 -13.785 4.176 2.323 1.00 0.00 C ATOM 822 OD1 ASP A 53 -13.629 5.162 3.023 1.00 0.00 O ATOM 823 OD2 ASP A 53 -14.449 4.165 1.300 1.00 0.00 O ATOM 0 H ASP A 53 -11.776 1.482 4.159 1.00 0.00 H new ATOM 0 HA ASP A 53 -11.249 2.827 1.663 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -13.441 2.052 2.122 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.404 2.625 3.778 1.00 0.00 H new ATOM 828 N GLY A 54 -10.289 4.939 2.294 1.00 0.00 N ATOM 829 CA GLY A 54 -9.697 6.262 2.579 1.00 0.00 C ATOM 830 C GLY A 54 -8.231 6.003 2.903 1.00 0.00 C ATOM 831 O GLY A 54 -7.525 6.853 3.408 1.00 0.00 O ATOM 0 H GLY A 54 -9.961 4.510 1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.796 6.927 1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -10.203 6.744 3.416 1.00 0.00 H new ATOM 835 N ASP A 55 -7.786 4.797 2.635 1.00 0.00 N ATOM 836 CA ASP A 55 -6.379 4.425 2.945 1.00 0.00 C ATOM 837 C ASP A 55 -5.365 5.329 2.245 1.00 0.00 C ATOM 838 O ASP A 55 -5.362 5.465 1.043 1.00 0.00 O ATOM 839 CB ASP A 55 -6.208 3.004 2.425 1.00 0.00 C ATOM 840 CG ASP A 55 -4.852 2.469 2.893 1.00 0.00 C ATOM 841 OD1 ASP A 55 -4.762 2.065 4.041 1.00 0.00 O ATOM 842 OD2 ASP A 55 -3.927 2.470 2.096 1.00 0.00 O ATOM 0 H ASP A 55 -8.344 4.055 2.213 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.199 4.522 4.016 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.013 2.368 2.793 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -6.264 2.991 1.337 1.00 0.00 H new ATOM 847 N GLN A 56 -4.464 5.894 2.992 1.00 0.00 N ATOM 848 CA GLN A 56 -3.396 6.734 2.383 1.00 0.00 C ATOM 849 C GLN A 56 -2.155 5.865 2.208 1.00 0.00 C ATOM 850 O GLN A 56 -1.961 4.923 2.937 1.00 0.00 O ATOM 851 CB GLN A 56 -3.153 7.847 3.407 1.00 0.00 C ATOM 852 CG GLN A 56 -1.762 8.443 3.201 1.00 0.00 C ATOM 853 CD GLN A 56 -1.861 9.957 3.012 1.00 0.00 C ATOM 854 OE1 GLN A 56 -2.940 10.493 2.854 1.00 0.00 O ATOM 855 NE2 GLN A 56 -0.769 10.673 3.021 1.00 0.00 N ATOM 0 H GLN A 56 -4.419 5.811 4.008 1.00 0.00 H new ATOM 0 HA GLN A 56 -3.654 7.147 1.408 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -3.911 8.623 3.301 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -3.243 7.450 4.418 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.130 8.217 4.060 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.289 7.990 2.329 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.136 10.221 3.154 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -0.821 11.684 2.895 1.00 0.00 H new ATOM 864 N ILE A 57 -1.326 6.139 1.242 1.00 0.00 N ATOM 865 CA ILE A 57 -0.131 5.274 1.065 1.00 0.00 C ATOM 866 C ILE A 57 1.122 6.064 0.681 1.00 0.00 C ATOM 867 O ILE A 57 1.081 6.989 -0.107 1.00 0.00 O ATOM 868 CB ILE A 57 -0.494 4.340 -0.073 1.00 0.00 C ATOM 869 CG1 ILE A 57 -1.597 3.382 0.363 1.00 0.00 C ATOM 870 CG2 ILE A 57 0.743 3.545 -0.486 1.00 0.00 C ATOM 871 CD1 ILE A 57 -1.956 2.485 -0.820 1.00 0.00 C ATOM 0 H ILE A 57 -1.421 6.909 0.580 1.00 0.00 H new ATOM 0 HA ILE A 57 0.107 4.764 1.998 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.853 4.928 -0.918 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -1.263 2.779 1.208 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -2.473 3.939 0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.487 2.872 -1.304 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.524 4.231 -0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.102 2.964 0.363 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -2.745 1.793 -0.525 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -2.304 3.100 -1.650 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.076 1.922 -1.130 1.00 0.00 H new ATOM 883 N LEU A 58 2.245 5.636 1.178 1.00 0.00 N ATOM 884 CA LEU A 58 3.533 6.267 0.800 1.00 0.00 C ATOM 885 C LEU A 58 4.359 5.176 0.133 1.00 0.00 C ATOM 886 O LEU A 58 4.536 4.128 0.693 1.00 0.00 O ATOM 887 CB LEU A 58 4.176 6.747 2.102 1.00 0.00 C ATOM 888 CG LEU A 58 5.055 7.970 1.820 1.00 0.00 C ATOM 889 CD1 LEU A 58 6.149 7.599 0.815 1.00 0.00 C ATOM 890 CD2 LEU A 58 4.196 9.098 1.238 1.00 0.00 C ATOM 0 H LEU A 58 2.325 4.864 1.840 1.00 0.00 H new ATOM 0 HA LEU A 58 3.436 7.112 0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.404 7.001 2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.775 5.949 2.539 1.00 0.00 H new ATOM 0 HG LEU A 58 5.514 8.303 2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.772 8.471 0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.765 6.799 1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.690 7.262 -0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 58 4.823 9.967 1.038 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.735 8.762 0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 58 3.418 9.368 1.952 1.00 0.00 H new ATOM 902 N LEU A 59 4.814 5.361 -1.070 1.00 0.00 N ATOM 903 CA LEU A 59 5.561 4.247 -1.727 1.00 0.00 C ATOM 904 C LEU A 59 7.076 4.405 -1.595 1.00 0.00 C ATOM 905 O LEU A 59 7.623 5.484 -1.706 1.00 0.00 O ATOM 906 CB LEU A 59 5.143 4.285 -3.196 1.00 0.00 C ATOM 907 CG LEU A 59 5.723 3.064 -3.914 1.00 0.00 C ATOM 908 CD1 LEU A 59 5.376 1.793 -3.135 1.00 0.00 C ATOM 909 CD2 LEU A 59 5.133 2.972 -5.322 1.00 0.00 C ATOM 0 H LEU A 59 4.708 6.213 -1.621 1.00 0.00 H new ATOM 0 HA LEU A 59 5.324 3.295 -1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.056 4.288 -3.278 1.00 0.00 H new ATOM 0 HB3 LEU A 59 5.500 5.202 -3.665 1.00 0.00 H new ATOM 0 HG LEU A 59 6.806 3.165 -3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 59 5.791 0.926 -3.650 1.00 0.00 H new ATOM 0 HD12 LEU A 59 5.797 1.855 -2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 59 4.293 1.691 -3.068 1.00 0.00 H new ATOM 0 HD21 LEU A 59 5.546 2.103 -5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 59 4.049 2.874 -5.257 1.00 0.00 H new ATOM 0 HD23 LEU A 59 5.383 3.874 -5.881 1.00 0.00 H new ATOM 921 N PHE A 60 7.748 3.309 -1.366 1.00 0.00 N ATOM 922 CA PHE A 60 9.229 3.331 -1.232 1.00 0.00 C ATOM 923 C PHE A 60 9.847 2.396 -2.271 1.00 0.00 C ATOM 924 O PHE A 60 9.248 1.413 -2.664 1.00 0.00 O ATOM 925 CB PHE A 60 9.502 2.820 0.181 1.00 0.00 C ATOM 926 CG PHE A 60 8.958 3.812 1.178 1.00 0.00 C ATOM 927 CD1 PHE A 60 9.267 5.169 1.042 1.00 0.00 C ATOM 928 CD2 PHE A 60 8.147 3.380 2.235 1.00 0.00 C ATOM 929 CE1 PHE A 60 8.769 6.097 1.963 1.00 0.00 C ATOM 930 CE2 PHE A 60 7.648 4.309 3.156 1.00 0.00 C ATOM 931 CZ PHE A 60 7.959 5.668 3.020 1.00 0.00 C ATOM 0 H PHE A 60 7.325 2.387 -1.265 1.00 0.00 H new ATOM 0 HA PHE A 60 9.654 4.322 -1.392 1.00 0.00 H new ATOM 0 HB2 PHE A 60 9.034 1.846 0.326 1.00 0.00 H new ATOM 0 HB3 PHE A 60 10.573 2.684 0.331 1.00 0.00 H new ATOM 0 HD1 PHE A 60 9.891 5.501 0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.907 2.332 2.339 1.00 0.00 H new ATOM 0 HE1 PHE A 60 9.010 7.145 1.858 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.023 3.978 3.972 1.00 0.00 H new ATOM 0 HZ PHE A 60 7.574 6.384 3.731 1.00 0.00 H new